二卤代双环[2.2.2]-辛三烯及其相关分子的量子化学计算研究

Quantum Chemistry studies on Dihalogenated Bicyclo-octatriene and The Related Octadiene

运用从头算方法 ,在RHF/6 -31G(d)水平下 ,全优化几何构型计算了二卤代 (卤原子为F ,Cl,Br)双环 [2 .2 .2 ]-辛三烯及其相应母体二烯的分子几何和电子结构 .结果表明 ,与相应的母体二烯相比 ,二卤代双环 [2 .2 .2

This paper intends to show how the geometric configuration and election structures of dihalogenated Bicyclo-Octatriene and the related octadiene have been calculated by using Ab initio method at RHF/6-31G(d) levels. The calculated results showed that the Octatriene has a obvious through-space interaction in three π-bonds. In addition,the through-bond interaction existed between πMO and lower lying σ-orbital.Both are greater than the related octadiene.